(E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid

C27H25F3O4 — CID 58008029

IUPAC(E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESCCC(C)(C)c1ccc(Oc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2/C=C/C(=O)O)cc1
InChIInChI=1S/C27H25F3O4/c1-4-26(2,3)21-10-14-22(15-11-21)33-24-17-20(6-5-19(24)9-16-25(31)32)18-7-12-23(13-8-18)34-27(28,29)30/h5-17H,4H2,1-3H3,(H,31,32)/b16-9+
InChIKeyLZJMUPVCVOWMPI-CXUHLZMHSA-N
MW470.49 g/mol
LogP7.83
Rot. Bonds8

About (E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid

(E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid (PubChem CID 58008029) has the molecular formula C27H25F3O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is (E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
PubChem CID58008029
Molecular FormulaC27H25F3O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name(E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESCCC(C)(C)c1ccc(Oc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2/C=C/C(=O)O)cc1
InChIInChI=1S/C27H25F3O4/c1-4-26(2,3)21-10-14-22(15-11-21)33-24-17-20(6-5-19(24)9-16-25(31)32)18-7-12-23(13-8-18)34-27(28,29)30/h5-17H,4H2,1-3H3,(H,31,32)/b16-9+
InChIKeyLZJMUPVCVOWMPI-CXUHLZMHSA-N
XLogP7.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
CID 91136893
(E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 89139566
(3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol
CID 89139577
2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 90919320
(E)-3-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118834360
(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170997964
(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 58007706
(E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58007659
(E)-3-[5-fluoro-2-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 118822082
(E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58008126

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid (CID 58008029) is (E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid is CCC(C)(C)c1ccc(Oc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is LZJMUPVCVOWMPI-CXUHLZMHSA-N. The full InChI is InChI=1S/C27H25F3O4/c1-4-26(2,3)21-10-14-22(15-11-21)33-24-17-20(6-5-19(24)9-16-25(31)32)18-7-12-23(13-8-18)34-27(28,29)30/h5-17H,4H2,1-3H3,(H,31,32)/b16-9+.
What are the key properties of (E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 470.49 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 58008029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).